methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate

C13H13Cl2NO3 — CID 84581364

IUPACmethyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)9-4-5-16(7-9)12(17)8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMPQKXVUGCYLKJQ-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.63
Rot. Bonds2

About methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate

methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate (PubChem CID 84581364) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
PubChem CID84581364
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)9-4-5-16(7-9)12(17)8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMPQKXVUGCYLKJQ-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl 1-(3-amino-4-chlorobenzoyl)piperidine-4-carboxylate
CID 61042064
[1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55632984
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl 1-(1,3-dihydro-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylate
CID 78986505
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate (CID 84581364) is methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is MPQKXVUGCYLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-13(18)9-4-5-16(7-9)12(17)8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate?
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 84581364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).